1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one

C23H26F3N3O3 — CID 10151539

IUPAC1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(=O)CCCCNCCc3ccccc3OC(F)(F)F)ccc21
InChIInChI=1S/C23H26F3N3O3/c1-28-18-11-10-17(15-19(18)29(2)22(28)31)20(30)8-5-6-13-27-14-12-16-7-3-4-9-21(16)32-23(24,25)26/h3-4,7,9-11,15,27H,5-6,8,12-14H2,1-2H3
InChIKeyFCXHZEFFKOBMFO-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.96
Rot. Bonds10

About 1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one

1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one (PubChem CID 10151539) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one
PubChem CID10151539
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(=O)CCCCNCCc3ccccc3OC(F)(F)F)ccc21
InChIInChI=1S/C23H26F3N3O3/c1-28-18-11-10-17(15-19(18)29(2)22(28)31)20(30)8-5-6-13-27-14-12-16-7-3-4-9-21(16)32-23(24,25)26/h3-4,7,9-11,15,27H,5-6,8,12-14H2,1-2H3
InChIKeyFCXHZEFFKOBMFO-UHFFFAOYSA-N
XLogP3.96
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one (CID 10151539) is 1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(=O)CCCCNCCc3ccccc3OC(F)(F)F)ccc21.
What is the InChIKey of 1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one?
The InChIKey is FCXHZEFFKOBMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-28-18-11-10-17(15-19(18)29(2)22(28)31)20(30)8-5-6-13-27-14-12-16-7-3-4-9-21(16)32-23(24,25)26/h3-4,7,9-11,15,27H,5-6,8,12-14H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one?
1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one has a molecular weight of 449.47 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]benzimidazol-2-one is sourced from PubChem (CID 10151539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).